Title: bicyclopyrone_CONF815_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/297752
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H20F3NO5
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C25 1.328366
F2 C25 1.338559
F3 C25 1.335868
O4 C15 1.212124
O5 C16 1.297554
O5 H48 1.015059
O6 C18 1.235461
O7 C26 1.400803
O7 C22 1.399169
O8 C27 1.399265
O8 C28 1.397523
N9 C24 1.321176
N9 C20 1.318062
C10 C13 1.546835
C10 C12 1.525955
C10 C15 1.518330
C10 H29 1.089788
C11 C14 1.545658
C11 C12 1.524602
C11 C16 1.494574
C11 H30 1.090465
C12 H32 1.092280
C12 H31 1.091777
C13 C14 1.542568
C13 H33 1.090283
C13 H34 1.090115
C14 H36 1.090801
C14 H35 1.089947
C15 C17 1.466914
C16 C17 1.385628
C17 C18 1.452762
C18 C19 1.493649
C19 C20 1.398771
C19 C21 1.384050
C20 C22 1.498769
C21 C23 1.385996
C21 H37 1.082105
C22 H39 1.098751
C22 H38 1.096288
C23 C24 1.381175
C23 H40 1.079964
C24 C25 1.507157
C26 C27 1.515008
C26 H41 1.100254
C26 H42 1.098413
C27 H43 1.100008
C27 H44 1.099835
C28 H47 1.097792
C28 H45 1.097640
C28 H46 1.089243

Total SCF energy

Value Units
Total Energy -1466.63449812 Eh
Nuclear Repulsion 2843.68551930 Eh
Electronic Energy -4310.32001742 Eh
One Electron Energy -7665.45569257 Eh
Two Electron Energy 3355.13567515 Eh
Potential Energy -2927.55890951 Eh
Kinetic Energy 1460.92441139 Eh
Virial Ratio 2.00390854
Dispersion correction -0.027281435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 52.55717 -49.86492 2.69225
y 27.74602 -27.22215 0.52387
z 5.94805 -6.22113 -0.27307
μ [Debye] 7.00596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1466.63449812 Eh
Nuclear Repulsion 2843.6855193 Eh
Dispersion correction -0.027281435 Eh

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